2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide

C21H16ClN5OS — CID 46979909

IUPAC2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
SMILESO=C(Nc1nnc(CCc2ccccc2)s1)c1cnc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H16ClN5OS/c22-17-9-7-15(8-10-17)19-23-12-16(13-24-19)20(28)25-21-27-26-18(29-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13H,6,11H2,(H,25,27,28)
InChIKeyIINRUKCQYZBXNS-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 46979909) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
PubChem CID46979909
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
SMILESO=C(Nc1nnc(CCc2ccccc2)s1)c1cnc(-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H16ClN5OS/c22-17-9-7-15(8-10-17)19-23-12-16(13-24-19)20(28)25-21-27-26-18(29-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13H,6,11H2,(H,25,27,28)
InChIKeyIINRUKCQYZBXNS-UHFFFAOYSA-N
XLogP4.69
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56658048
2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56675296
N-hydroxy-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxamide
CID 56681959
2-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56682075
N-[5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-yl]-nicotinamide
CID 797659
2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
CID 16676160
7-amino-5-(4-chlorophenyl)-6-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168434038
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 46963389
2-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
CID 133605149
4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 46979214
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 58716966
2-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 168866611

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide (CID 46979909) is 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide is O=C(Nc1nnc(CCc2ccccc2)s1)c1cnc(-c2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is IINRUKCQYZBXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c22-17-9-7-15(8-10-17)19-23-12-16(13-24-19)20(28)25-21-27-26-18(29-21)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13H,6,11H2,(H,25,27,28).
What are the key properties of 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide?
2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46979909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).